PubChemLite - Bdbm716 (C30H33N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CNC(=O)[C@@H]2CSCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O

InChI

InChI=1S/C30H33N3O5S/c1-19-9-6-7-12-22(19)16-31-29(37)25-17-39-18-33(25)30(38)27(35)24(15-21-10-4-3-5-11-21)32-28(36)23-13-8-14-26(34)20(23)2/h3-14,24-25,27,34-35H,15-18H2,1-2H3,(H,31,37)(H,32,36)/t24-,25-,27-/m0/s1

InChIKey

MMCLAFJWSPFWJN-KLJDGLGGSA-N

Compound name

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	548.22138	229.1
[M+Na]+	570.20332	228.0
[M-H]-	546.20682	236.6
[M+NH4]+	565.24792	231.4
[M+K]+	586.17726	223.6
[M+H-H2O]+	530.21136	219.4
[M+HCOO]-	592.21230	237.9
[M+CH3COO]-	606.22795	249.4
[M+Na-2H]-	568.18877	221.9
[M]+	547.21355	227.9
[M]-	547.21465	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.22138

229.1

[M+Na]+

570.20332

228.0

[M-H]-

546.20682

236.6

[M+NH4]+

565.24792

231.4

[M+K]+

586.17726

223.6

[M+H-H2O]+

530.21136

219.4

[M+HCOO]-

592.21230

237.9

[M+CH3COO]-

606.22795

249.4

[M+Na-2H]-

568.18877

221.9

[M]+

547.21355

227.9

[M]-

547.21465

227.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bdbm716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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